Magnetic properties of iron-filled hydrogel clusters: a model system for quantitative susceptibility mapping with MRI

Quantitative approaches in clinical Magnetic Resonance Imaging (MRI) benefit from the availability of adequate phantoms. Ideally, the phantom material should reflect the complexity of signals encountered in vivo. In the present study we validate and characterize clusters consisting of sodium-polyacrylate embedded in an alginate matrix that are unloaded or loaded with iron for Quantitative Susceptibility Mapping (QSM), yielding a non-uniform iron distribution and tissue-mimicking MRI properties. Vibrating sample magnetometry (VSM) was used to characterize the phantom material and verify the accuracy of previous MRI-based observations of the QSM based molar susceptibility (χM). MRI at 14.1 T with high resolution acquisitions was used to determine the size of hydrogel clusters and to further investigate the suitability of the phantom material as a model system for QSM at high field. VSM demonstrated that the iron-solution used for manufacturing the phantoms consisted of ferric iron. The χM of clusters with a constant iron-to-polyacrylate-ratio (8.3 μg/mg) observed with VSM was 50.7 ± 8.0 ppb mM−1 but showed a tendency towards saturation at total iron concentrations >1 mM. On unwrapped and background corrected phase-images obtained with gradient-echo MRI and an isotropic voxel size of 37 μm at 14.1T, the iron-free clusters had a roundish shape and blurry border with an equivalent sphere diameter of 276 ± 230 µm and a QSM of 7 ± 7 ppb. Iron-loading led to strong phase wrapping, necessitating the use of short echo times, or short inter-echo delays below 10 ms at 14.1 T. The equivalent sphere diameter of the iron-loaded clusters was estimated to 400–500 µm as verified using different MRI modalities (spin-echo, inversion recovery, and gradient echo MRI). With a constant iron-to-polyacrylate ratio, the cluster density was 10 mm−3 mM−1 iron. In agreement with previous observations, χM of samples with a constant amount of polyacrylate was 50.6 ± 11.4 ppb mM−1 at 3 T while samples containing clusters with a constant iron-to polyacrylate-ratio yielded χM = 56.1 ± 6.3 ppb mM−1 at 3T and 55.6 ± 0.7 ppb mM−1 at 14.1 T. In conclusion we found that the molar susceptibility of the proposed model system corresponds to that predicted for ferritin in vivo loaded with 3000 iron atoms. The reproducibility was within 12% across MR scanners, batches, and phantom types and compared well with results obtained with vibrating sample magnetometry

Analytische Modellierung mechanischer Schwingungen von Primärkreiskomponenten des Druckwasserreaktors WWER-440 mit finiten Elementen

The project contributes to the improved evaluation of the mechanical integrity of the soviet-type VVER-440 reactors especially, to a sensitive early failure detection and to the localization of mechanical damages of reactor components by means of vibration monitoring. For that purpose the mechanical vibration of all primary circuit components was modelled by finite elements. Modeling was built on the finite element code ANSYS. The interaction between the coolant flowing in the downcomer and the vibrating components has been considered by a fluid-structure element, which describes additional mode selective damping and intertia due to the coolant displacement when the downcomer geometry changes. The calculation model was adjusted using results from experimental vibration investigations. To some extent data from earlier measurements were available. But additionally dedicated experiments had to be performed at original VVERs. Now, the model can be regarded to be widely verified. Mainly it was applied to clarify how hypothetical damages of reactor internals influence the vibration signature of the primary circuit. Such kind of damage simulation is an appropriate means to find sensitive measuring positiones for on-line monitoring and to define physically based threshold values. In principle, the model is even suited to estimate the loads of reactor components which might be imposed by external events (explosion, earthquake)

Analytische Modellierung mechanischer Schwingungen von Primärkreiskomponenten des Druckwasserreaktors WWER-440 mit finiten Elementen

The project contributes to the improved evaluation of the mechanical integrity of the soviet-type VVER-440 reactors especially, to a sensitive early failure detection and to the localization of mechanical damages of reactor components by means of vibration monitoring. For that purpose the mechanical vibration of all primary circuit components was modelled by finite elements. Modeling was built on the finite element code ANSYS. The interaction between the coolant flowing in the downcomer and the vibrating components has been considered by a fluid-structure element, which describes additional mode selective damping and intertia due to the coolant displacement when the downcomer geometry changes. The calculation model was adjusted using results from experimental vibration investigations. To some extent data from earlier measurements were available. But additionally dedicated experiments had to be performed at original VVERs. Now, the model can be regarded to be widely verified. Mainly it was applied to clarify how hypothetical damages of reactor internals influence the vibration signature of the primary circuit. Such kind of damage simulation is an appropriate means to find sensitive measuring positiones for on-line monitoring and to define physically based threshold values. In principle, the model is even suited to estimate the loads of reactor components which might be imposed by external events (explosion, earthquake)

Analytische Modellierung mechanischer Schwingungen von Primärkreiskomponenten des Druckwasserreaktors WWER-440 mit finiten Elementen

The project contributes to the improved evaluation of the mechanical integrity of the soviet-type VVER-440 reactors especially, to a sensitive early failure detection and to the localization of mechanical damages of reactor components by means of vibration monitoring. For that purpose the mechanical vibration of all primary circuit components was modelled by finite elements. Modeling was built on the finite element code ANSYS. The interaction between the coolant flowing in the downcomer and the vibrating components has been considered by a fluid-structure element, which describes additional mode selective damping and intertia due to the coolant displacement when the downcomer geometry changes. The calculation model was adjusted using results from experimental vibration investigations. To some extent data from earlier measurements were available. But additionally dedicated experiments had to be performed at original VVERs. Now, the model can be regarded to be widely verified. Mainly it was applied to clarify how hypothetical damages of reactor internals influence the vibration signature of the primary circuit. Such kind of damage simulation is an appropriate means to find sensitive measuring positiones for on-line monitoring and to define physically based threshold values. In principle, the model is even suited to estimate the loads of reactor components which might be imposed by external events (explosion, earthquake)

Metastable secondary structures in ribosomal RNA molecular hysteresis in the acid-base titration of Escherichia coli ribosomal RNA

Revzin A, Neumann E, Katchalsky A. Metastable secondary structures in ribosomal RNA molecular hysteresis in the acid-base titration of Escherichia coli ribosomal RNA. Journal of Molecular Biology. 1973;79(1):95-114.The metastable conformational states which underlie the hysteresis displayed by Escherichia coli ribosomal RNA in its pH titration in the acid range have been analyzed in terms of acid-stable RNA secondary structures. Sedimentation measurements show that the phenomenon is intramolecular, so that analysis of the hysteresis loops can, in principle, reveal details of molecular architecture. Hysteresis cycles obtained spectrophotometrically and potentiometrically were compared for RNA in solutions of different ionic strengths and ionic compositions. The effect is much smaller at lower ionic strength and disappears in the absence of magnesium ions. The curve followed upon addition of acid appears to reflect the equilibrium state of the system at each pH value. On the base branch of the loop, a slow absorbance change (complete in hours) was observed after the pH was raised by addition of a portion of base. This slow process is attributed to the annealing of mismatched multihelical regions of the ribosomal RNA. Certain regions, however, remain in metastable configurations for days and it is these long-lived non-equilibrium structures that underlie the hysteresis. Titration at 35 °C gave hysteresis loops of the same size and shape as at 20 °C; indeed, we found that the metastabilities are not removed even at 80 °C. Ultraviolet light absorbance difference spectra at 80 °C between solutions at the same pH, but on different branches of the cycle, give insight into the nature of the metastable conformation(s). Our experimental observations lead us to propose that the hysteresis is due to the formation at acidic pH of double-helical structures involving protonated guanine and adenine base pairs. The G.G pairs seem especially important to account for the very high thermal stability, as well as for the fact that the structures formed at a given pH value as acid is added dissociate only at higher pH values when the solution is titrated with base. Titrations of transfer RNA, along with literature data on 16 S rRNA primary structure, imply that the metastable regions in rRNA may consist of perhaps 10 to 15 base pairs

Understanding band gaps of solids in generalized Kohn-Sham theory.

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. A linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations